material
Fe8N3
ID:
mp-673174
DOI:
10.17188/1282349
Final Magnetic Moment44.634 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.154 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density7.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3N + FeN |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 322.8 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 161.4 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 228.0 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 322.8 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 322.8 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 322.8 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 228.0 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 201.7 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 322.8 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 139.7 |
| InAs (mp-20305) | <1 1 0> | <0 1 0> | 161.4 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 228.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 282.4 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 159.1 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 282.4 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 322.8 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 121.0 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 201.7 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 228.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 228.0 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 242.1 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 282.4 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 282.4 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 282.4 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 242.1 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 228.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 304.0 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 304.0 |
| BN (mp-984) | <0 0 1> | <1 1 0> | 258.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 282.4 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 304.0 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 159.1 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 201.7 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 201.7 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 258.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 242.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 282.4 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 304.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 322.8 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 282.4 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 228.0 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 304.0 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 145.4 |
| MgO (mp-1265) | <1 0 0> | <0 1 1> | 145.4 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 152.0 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 304.0 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 304.0 |
| LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 258.1 |
| C (mp-66) | <1 0 0> | <1 1 0> | 258.1 |
| C (mp-66) | <1 1 0> | <0 1 0> | 161.4 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| LiSb(TeO4)3 (mp-759207) | 0.6328 | 0.029 | 4 |
| LiSb(TeO4)3 (mp-774910) | 0.6713 | 0.028 | 4 |
| LiFe(WO4)2 (mp-19682) | 0.6918 | 0.000 | 4 |
| LiV(TeO4)3 (mp-764954) | 0.6980 | 0.037 | 4 |
| Li2W(OF2)2 (mp-772400) | 0.6989 | 0.003 | 4 |
| Fe24N11 (mp-684887) | 0.6797 | 0.056 | 2 |
| Fe12N5 (mp-27908) | 0.2537 | 0.025 | 2 |
| SbO2 (mp-1819) | 0.6414 | 0.002 | 2 |
| W9C4 (mp-684989) | 0.3799 | 0.078 | 2 |
| Fe3C (mp-613523) | 0.6823 | 0.129 | 2 |
| AgPdF6 (mp-31215) | 0.6794 | 0.000 | 3 |
| BiSbO4 (mp-23018) | 0.6687 | 0.000 | 3 |
| Sr(SbO3)2 (mp-675680) | 0.6651 | 0.146 | 3 |
| LiMn2F7 (mp-763425) | 0.6728 | 0.016 | 3 |
| Fe(SbO3)4 (mp-770991) | 0.6805 | 0.082 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points14 |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv N |
Final Energy/Atom-8.4765 eV |
Corrected Energy-279.7244 eV
-279.7244 eV = -279.7244 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- ordering of disordered crystal
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)